Sodium 3-fluorobenzoate - ≥95% , CAS No.499-57-0

CAS: 499-57-0 Cat. No.: S358727 Molecular Weight: 162.1 EC Number: 691-607-5 PubChem CID: 2779345

GRADE & PURITY ≥95%

Synonyms

PS-11783 | AKOS006228800 | FT-0632233 | CK1073 | MFCD03788550 | SODIUM3-FLUOROBENZOATE | Benzoic acid, 3-fluoro-, sodium salt (1:1) | sodium;3-fluorobenzoate | DTXSID80381400 | Sodium 3-fluorobenzoate | AKOS003051594 | 3-FLUOROBENZOIC ACID SODIUM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-11783 | AKOS006228800 | FT-0632233 | CK1073 | MFCD03788550 | SODIUM3-FLUOROBENZOATE | Benzoic acid, 3-fluoro-, sodium salt (1:1) | sodium;3-fluorobenzoate | DTXSID80381400 | Sodium 3-fluorobenzoate | AKOS003051594 | 3-FLUOROBENZOIC ACID SODIUM

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193827
• Canonical Smiles: C1=CC(=CC(=C1)F)C(=O)[O-].[Na+]
• IUPAC Name: sodium;3-fluorobenzoate
• InChIKey: GCXUCULHJVOCJG-UHFFFAOYSA-M
• INCHI: 1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC(=C1)F)C(=O)[O-].[Na+]
• PubChem CID: 2779345
• Molecular Weight: 162.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 162.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.009 Da
• Monoisotopic Mass: 162.009 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3